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OBIGT: Move americium complexes back to inorganic_aq.csv
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git-svn-id: svn://scm.r-forge.r-project.org/svnroot/chnosz/pkg/CHNOSZ@839 edb9625f-4e0d-4859-8d74-9fd3b1da38cb
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jedick committed May 16, 2024
1 parent f657117 commit a154fd3
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4 changes: 2 additions & 2 deletions DESCRIPTION
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@@ -1,6 +1,6 @@
Date: 2024-05-15
Date: 2024-05-16
Package: CHNOSZ
Version: 2.1.0-11
Version: 2.1.0-12
Title: Thermodynamic Calculations and Diagrams for Geochemistry
Authors@R: c(
person("Jeffrey", "Dick", , "[email protected]", role = c("aut", "cre"),
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4 changes: 3 additions & 1 deletion inst/NEWS.Rd
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Expand Up @@ -15,7 +15,7 @@
\newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
\newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{&Delta;<I>G</I>&deg;}}{ΔG°}}}

\section{Changes in CHNOSZ version 2.1.0-11 (2024-05-15)}{
\section{Changes in CHNOSZ version 2.1.0-12 (2024-05-16)}{

\itemize{

Expand All @@ -36,6 +36,8 @@

\item Remove \code{ispecies} from output of \code{check.OBIGT()} to avoid superfluous diffs.

\item Move americium complexes from \file{slop98.dat} back to \file{inorganic_aq.csv} (entropy of the element Am has been available for checking GHS self-consistency since version 1.4.0).

}

}
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38 changes: 0 additions & 38 deletions inst/extdata/OBIGT/SLOP98.csv
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Expand Up @@ -75,44 +75,6 @@ ZnOH+,ZnOH+,ZnOH+1,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-81190,-86990,15,10,-5.3,1.
ZnO,ZnO,ZnO,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-67420,-78290,-2,-10,-21.9,-1.2418,-10.8072,9.9819,-2.3321,0.0295,-5.0715,-0.03,0
HZnO2-,HZnO2-,HZnO2-1,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-110720,-142370,-16,20,-13.4,0.5623,-6.4047,8.2588,-2.5141,35.0874,1.0394,1.8669,-1
ZnO2-2,ZnO2-2,ZnO2-2,aq,SSWS97.5,NA,1997-11-14,HKF,cal,-93290,-132100,-40,-15,-26.4,-0.5559,-9.1347,9.3301,-2.4013,32.5837,-6.09,3.8216,-2
Am+3,Am+3,Am+3,aq,MS99,NA,1998-02-11,HKF,cal,-142900,-147400,-48.9,NA,NA,-2.9531,-14.9848,11.6223,-2.1594,6.5235,-10.327,2.3161,3
AmOH+2,AmOH+2,AmOH+2,aq,MS99,NA,1998-02-11,HKF,cal,-190845,-186550,-2.5,NA,NA,2.7959,-0.9559,6.128,-2.7394,-4.8573,-10.0418,1.0929,2
AmO+,AmO+,AmO+,aq,MS99,NA,1998-06-27,HKF,cal,-180340,-171250,13.6,NA,NA,2.8674,-0.7813,6.0593,-2.7466,-35.6706,-18.5768,0.3444,1
HAmO2,HAmO2,HAmO2,aq,MS99,NA,1998-06-27,HKF,cal,-221190,-206620,48.7,NA,NA,5.0241,4.4881,3.981,-2.9644,-73.2025,-30.534,-0.03,0
AmF+2,AmF+2,AmF+2,aq,MS99,NA,1998-02-11,HKF,cal,-214880,-220920,-14.2,NA,NA,-2.8891,-14.828,11.5598,-2.1659,19.5254,-2.4822,1.2776,2
AmF2+,AmF2+,AmF2+,aq,MS99,NA,1998-02-11,HKF,cal,-285490,-302130,-10,NA,NA,-2.6218,-14.1804,11.3162,-2.1927,16.1668,-1.8012,0.7003,1
AmF3,AmF3(AQ),AmF3,aq,MS99,NA,1999-01-14,HKF,cal,-355030,-386410,-19.6,NA,NA,-2.3562,-13.5317,11.0616,-2.2196,-9.286,-8.2838,-0.03,0
AmF4-,AmF4-,AmF4-,aq,MS99,NA,1999-01-14,HKF,cal,-423020,-474140,-46,NA,NA,-0.9839,-10.1809,9.7446,-2.3581,-26.7871,-21.93,2.3239,-1
AmCl+2,AmCl+2,AmCl+2,aq,MS99,NA,1998-06-27,HKF,cal,-175710,-184780,-22,NA,NA,-0.2357,-8.3539,9.0265,-2.4336,18.1703,-3.3178,1.3914,2
AmCl2+,AmCl2+,AmCl2+,aq,MS99,NA,1999-01-14,HKF,cal,-207730,-224330,-5,NA,NA,2.8832,-0.7385,6.0333,-2.7484,9.7834,-3.7964,0.6305,1
AmCl3,AmCl3(AQ),AmCl3,aq,MS99,NA,1999-01-18,HKF,cal,-237720,-264600,2.8,NA,NA,6.4188,7.8944,2.6402,-3.1053,-19.2952,-11.7628,-0.03,0
AmCl4-,AmCl4-,AmCl4-,aq,MS99,NA,1999-01-18,HKF,cal,-268230,-308380,0.5,NA,NA,11.1715,19.4992,-1.921,-3.585,-48.4478,-27.2169,1.6238,-1
AmNO3+2,AmNO3+2,AmNO3+2,aq,MS99,NA,1998-06-27,HKF,cal,-171220,-204070,-32,NA,NA,1.3476,-4.4881,7.507,-2.5934,33.6975,1.6122,1.5372,2
Am(NO3)2+,Am(NO3)2+,Am(NO3)2+,aq,MS99,NA,1999-01-18,HKF,cal,-198330,-256390,-4.6,NA,NA,6.1236,7.1736,2.9235,-3.0755,43.5785,7.9761,0.6223,1
AmNO2+2,AmNO2+2,AmNO2+2,aq,MS99,NA,1998-06-27,HKF,cal,-153470,-178190,-29.3,NA,NA,0.7899,-5.8466,8.0341,-2.5372,25.9108,-0.9964,1.5067,2
AmH2PO4+2,AmH2PO4+2,AmH2PO4+2,aq,MS99,NA,1998-06-27,HKF,cal,-417130,-460840,-25.7,NA,NA,1.632,-3.7971,7.2436,-2.6219,43.0978,5.166,1.4477,2
AmSCN+2,AmSCN+2,AmSCN+2,aq,MS99,NA,1998-06-27,HKF,cal,-122510,-136050,-31.7,NA,NA,2.2644,-2.2529,6.636,-2.6858,41.0941,4.183,1.5372,2
Am(SCN)2+,Am(SCN)2+,Am(SCN)2+,aq,MS99,NA,1999-01-22,HKF,cal,-100420,-120030,-4.5,NA,NA,8.0619,11.9065,1.0633,-3.2712,61.241,14.1151,0.6223,1
Am(SCN)3,Am(SCN)3(AQ),Am(SCN)3,aq,MS99,NA,1999-01-22,HKF,cal,-78480,-104000,23.2,NA,NA,14.6427,27.9751,-5.2524,-3.9354,70.5618,19.4692,-0.03,0
Am(HCO3)+2,Am(HCO3)+2,Am(HCO3)+2,aq,MS99,NA,1999-01-22,HKF,cal,-286460,-315940,-26.6,NA,NA,0.7185,-6.0241,8.1108,-2.5299,41.5986,4.614,1.4574,2
Am(ClO4)+2,Am(ClO4)+2,Am(ClO4)+2,aq,MS99,NA,1999-01-22,HKF,cal,-147420,-189870,-35.8,NA,NA,3.4489,0.6429,5.4904,-2.8055,45.5927,5.5441,1.6005,2
AmCO3+,AmCO3+,AmCO3+,aq,MS99,NA,1998-07-19,HKF,cal,-279730,-280130,103.7,NA,NA,-1.7286,-11.9966,10.4522,-2.283,-38.6375,-15.6435,-1.0199,1
Am(CO3)2-,Am(CO3)2-,Am(CO3)2-,aq,MS99,NA,1998-07-19,HKF,cal,-412070,-370270,84.7,NA,NA,0,0,0,0,60.6334,14.891,0.3461,-1
AmSO4+,AmSO4+,AmSO4+,aq,MS99,NA,1998-07-19,HKF,cal,-326080,-314020,-12.4,NA,NA,1.5392,-4.0158,7.3119,-2.6129,-20.9484,-14.6047,0.7384,1
Am(SO4)2-,Am(SO4)2-,Am(SO4)2-,aq,MS99,NA,1998-07-19,HKF,cal,-506130,-485990,-4.5,NA,NA,4.6821,3.6494,4.3193,-2.9298,-25.2191,-18.8824,1.6997,-1
Am(Ac)+2,Am(Ac)+2,AmCH3COO+2,aq,MS99,NA,1999-01-22,HKF,cal,-235220,-266700,-25.2,NA,NA,2.8878,-0.7273,6.0289,-2.7489,57.3678,10.1565,1.4382,2
Am(Ac)2+,Am(Ac)2+,Am(CH3COO)2+,aq,MS99,NA,1999-01-22,HKF,cal,-326360,-385560,-4.1,NA,NA,9.4478,15.2906,-0.2668,-3.4111,102.206,28.3793,0.6143,1
Am(Ac)3,Am(Ac)3(AQ),Am(CH3COO)3,aq,MS99,NA,1999-01-22,HKF,cal,-416630,-505490,10.6,NA,NA,16.8468,33.3569,-7.3677,-4.1579,142.1213,44.3415,-0.03,0
Am(Lac)+2,Am(Lac)+2,AmCH3CH2OCO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-269140,-319200,-30.5,NA,NA,5.0696,4.6,3.935,-2.9691,80.3905,17.9069,1.5168,2
Am(Lac)2+,Am(Lac)2+,Am(CH3CH2OCO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-396460,-489730,-4.2,NA,NA,14.0044,26.4165,-4.6398,-3.871,155.4532,46.8867,0.6143,1
Am(For)+2,Am(For)+2,AmCHO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-230530,-252410,-25.8,NA,NA,0.9287,-5.5108,7.909,-2.5511,26.7819,-0.505,1.4477,2
Am(For)2+,Am(For)2+,Am(CHO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-317720,-357420,-4,NA,NA,5.2992,5.1607,3.7147,-2.9923,28.9586,2.9204,0.6143,1
Am(Prop)+2,Am(Prop)+2,AmCH3CH2CO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-233450,-275460,-28,NA,NA,4.8782,4.1327,4.1187,-2.9498,84.5913,19.4948,1.4769,2
Am(Prop)2+,Am(Prop)2+,Am(CH3CH2CO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-322480,-401070,-3.9,NA,NA,13.6283,25.4982,-4.2788,-3.833,166.3624,50.6784,0.6143,1
Am(But)+2,Am(But)+2,AmCH3(CH2)2CO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-231320,-283770,-30.4,NA,NA,6.9922,9.2945,2.0899,-3.1632,99.7521,24.6365,1.5168,2
Am(But)2+,Am(But)2+,Am(CH3CH2CH2CO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-318540,-416630,-4.2,NA,NA,18.0692,36.3415,-8.5407,-4.2813,201.6874,62.9565,0.6143,1
Am(Glyc)+2,Am(Glyc)+2,AmCH3OCO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-267840,-307400,-27.8,NA,NA,2.8119,-0.9126,6.1017,-2.7412,58.0507,10.2699,1.4769,2
Am(Glyc)2+,Am(Glyc)2+,Am(CH3OCO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-391490,-465260,-3.9,NA,NA,9.2598,14.8314,-0.0864,-3.3921,102.9852,28.6502,0.6143,1
Al(Ac)+2,NA,AlCH3COO+2,aq,SK93.1,NA,1993-04-05,HKF,cal,-207630,-249130,-66.1,72.2,-0.03,2.4411,-1.8235,6.4722,-2.7035,67.0012,11.6689,2.0115,2
Al(Ac)2+,NA,Al(CH3COO)2+,aq,SK93.1,NA,1993-04-05,HKF,cal,-298430,-372080,-59.8,168.7,49.4,8.9971,14.1844,0.1805,-3.3653,117.86,31.3303,1.3918,1
Al(Ac)3,NA,Al(CH3COO)3,aq,SK93.1,NA,1993-04-05,HKF,cal,-391100,-498280,-57,NA,NA,16.0545,31.4184,-6.597,-4.0777,156.5453,49.3293,-0.03,0
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38 changes: 38 additions & 0 deletions inst/extdata/OBIGT/inorganic_aq.csv
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Expand Up @@ -698,6 +698,44 @@ PH3,NA,PH3,aq,SSW01,NA,2006-09-01,HKF,cal,6060,-2680,27.4,50.5,0,0,0,0,0,34.4286
AsH3,NA,AsH3,aq,SSW01,NA,2006-09-01,HKF,cal,19270,11800,30.2,47.2,0,0,0,0,0,33.5041,4.5253,-0.2009,0
CH3F,NA,CH3F,aq,SSW01,NA,2006-09-01,HKF,cal,-51640,-63360,33.1,45.1,0,0,0,0,0,32.9158,5.2337,-0.17,0
Cl2,NA,Cl2,aq,SSW01,NA,2006-09-01,HKF,cal,1660,-5590,28.9,6.3,0,0,0,0,0,22.0463,-8.4771,-0.1628,0
Am+3,Am+3,Am+3,aq,MS99,NA,1998-02-11,HKF,cal,-142900,-147400,-48.9,NA,NA,-2.9531,-14.9848,11.6223,-2.1594,6.5235,-10.327,2.3161,3
AmOH+2,AmOH+2,AmOH+2,aq,MS99,NA,1998-02-11,HKF,cal,-190845,-186550,-2.5,NA,NA,2.7959,-0.9559,6.128,-2.7394,-4.8573,-10.0418,1.0929,2
AmO+,AmO+,AmO+,aq,MS99,NA,1998-06-27,HKF,cal,-180340,-171250,13.6,NA,NA,2.8674,-0.7813,6.0593,-2.7466,-35.6706,-18.5768,0.3444,1
HAmO2,HAmO2,HAmO2,aq,MS99,NA,1998-06-27,HKF,cal,-221190,-206620,48.7,NA,NA,5.0241,4.4881,3.981,-2.9644,-73.2025,-30.534,-0.03,0
AmF+2,AmF+2,AmF+2,aq,MS99,NA,1998-02-11,HKF,cal,-214880,-220920,-14.2,NA,NA,-2.8891,-14.828,11.5598,-2.1659,19.5254,-2.4822,1.2776,2
AmF2+,AmF2+,AmF2+,aq,MS99,NA,1998-02-11,HKF,cal,-285490,-302130,-10,NA,NA,-2.6218,-14.1804,11.3162,-2.1927,16.1668,-1.8012,0.7003,1
AmF3,AmF3(AQ),AmF3,aq,MS99,NA,1999-01-14,HKF,cal,-355030,-386410,-19.6,NA,NA,-2.3562,-13.5317,11.0616,-2.2196,-9.286,-8.2838,-0.03,0
AmF4-,AmF4-,AmF4-,aq,MS99,NA,1999-01-14,HKF,cal,-423020,-474140,-46,NA,NA,-0.9839,-10.1809,9.7446,-2.3581,-26.7871,-21.93,2.3239,-1
AmCl+2,AmCl+2,AmCl+2,aq,MS99,NA,1998-06-27,HKF,cal,-175710,-184780,-22,NA,NA,-0.2357,-8.3539,9.0265,-2.4336,18.1703,-3.3178,1.3914,2
AmCl2+,AmCl2+,AmCl2+,aq,MS99,NA,1999-01-14,HKF,cal,-207730,-224330,-5,NA,NA,2.8832,-0.7385,6.0333,-2.7484,9.7834,-3.7964,0.6305,1
AmCl3,AmCl3(AQ),AmCl3,aq,MS99,NA,1999-01-18,HKF,cal,-237720,-264600,2.8,NA,NA,6.4188,7.8944,2.6402,-3.1053,-19.2952,-11.7628,-0.03,0
AmCl4-,AmCl4-,AmCl4-,aq,MS99,NA,1999-01-18,HKF,cal,-268230,-308380,0.5,NA,NA,11.1715,19.4992,-1.921,-3.585,-48.4478,-27.2169,1.6238,-1
AmNO3+2,AmNO3+2,AmNO3+2,aq,MS99,NA,1998-06-27,HKF,cal,-171220,-204070,-32,NA,NA,1.3476,-4.4881,7.507,-2.5934,33.6975,1.6122,1.5372,2
Am(NO3)2+,Am(NO3)2+,Am(NO3)2+,aq,MS99,NA,1999-01-18,HKF,cal,-198330,-256390,-4.6,NA,NA,6.1236,7.1736,2.9235,-3.0755,43.5785,7.9761,0.6223,1
AmNO2+2,AmNO2+2,AmNO2+2,aq,MS99,NA,1998-06-27,HKF,cal,-153470,-178190,-29.3,NA,NA,0.7899,-5.8466,8.0341,-2.5372,25.9108,-0.9964,1.5067,2
AmH2PO4+2,AmH2PO4+2,AmH2PO4+2,aq,MS99,NA,1998-06-27,HKF,cal,-417130,-460840,-25.7,NA,NA,1.632,-3.7971,7.2436,-2.6219,43.0978,5.166,1.4477,2
AmSCN+2,AmSCN+2,AmSCN+2,aq,MS99,NA,1998-06-27,HKF,cal,-122510,-136050,-31.7,NA,NA,2.2644,-2.2529,6.636,-2.6858,41.0941,4.183,1.5372,2
Am(SCN)2+,Am(SCN)2+,Am(SCN)2+,aq,MS99,NA,1999-01-22,HKF,cal,-100420,-120030,-4.5,NA,NA,8.0619,11.9065,1.0633,-3.2712,61.241,14.1151,0.6223,1
Am(SCN)3,Am(SCN)3(AQ),Am(SCN)3,aq,MS99,NA,1999-01-22,HKF,cal,-78480,-104000,23.2,NA,NA,14.6427,27.9751,-5.2524,-3.9354,70.5618,19.4692,-0.03,0
Am(HCO3)+2,Am(HCO3)+2,Am(HCO3)+2,aq,MS99,NA,1999-01-22,HKF,cal,-286460,-315940,-26.6,NA,NA,0.7185,-6.0241,8.1108,-2.5299,41.5986,4.614,1.4574,2
Am(ClO4)+2,Am(ClO4)+2,Am(ClO4)+2,aq,MS99,NA,1999-01-22,HKF,cal,-147420,-189870,-35.8,NA,NA,3.4489,0.6429,5.4904,-2.8055,45.5927,5.5441,1.6005,2
AmCO3+,AmCO3+,AmCO3+,aq,MS99,NA,1998-07-19,HKF,cal,-279730,-280130,103.7,NA,NA,-1.7286,-11.9966,10.4522,-2.283,-38.6375,-15.6435,-1.0199,1
Am(CO3)2-,Am(CO3)2-,Am(CO3)2-,aq,MS99,NA,1998-07-19,HKF,cal,-412070,-370270,84.7,NA,NA,0,0,0,0,60.6334,14.891,0.3461,-1
AmSO4+,AmSO4+,AmSO4+,aq,MS99,NA,1998-07-19,HKF,cal,-326080,-314020,-12.4,NA,NA,1.5392,-4.0158,7.3119,-2.6129,-20.9484,-14.6047,0.7384,1
Am(SO4)2-,Am(SO4)2-,Am(SO4)2-,aq,MS99,NA,1998-07-19,HKF,cal,-506130,-485990,-4.5,NA,NA,4.6821,3.6494,4.3193,-2.9298,-25.2191,-18.8824,1.6997,-1
Am(Ac)+2,Am(Ac)+2,AmCH3COO+2,aq,MS99,NA,1999-01-22,HKF,cal,-235220,-266700,-25.2,NA,NA,2.8878,-0.7273,6.0289,-2.7489,57.3678,10.1565,1.4382,2
Am(Ac)2+,Am(Ac)2+,Am(CH3COO)2+,aq,MS99,NA,1999-01-22,HKF,cal,-326360,-385560,-4.1,NA,NA,9.4478,15.2906,-0.2668,-3.4111,102.206,28.3793,0.6143,1
Am(Ac)3,Am(Ac)3(AQ),Am(CH3COO)3,aq,MS99,NA,1999-01-22,HKF,cal,-416630,-505490,10.6,NA,NA,16.8468,33.3569,-7.3677,-4.1579,142.1213,44.3415,-0.03,0
Am(Lac)+2,Am(Lac)+2,AmCH3CH2OCO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-269140,-319200,-30.5,NA,NA,5.0696,4.6,3.935,-2.9691,80.3905,17.9069,1.5168,2
Am(Lac)2+,Am(Lac)2+,Am(CH3CH2OCO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-396460,-489730,-4.2,NA,NA,14.0044,26.4165,-4.6398,-3.871,155.4532,46.8867,0.6143,1
Am(For)+2,Am(For)+2,AmCHO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-230530,-252410,-25.8,NA,NA,0.9287,-5.5108,7.909,-2.5511,26.7819,-0.505,1.4477,2
Am(For)2+,Am(For)2+,Am(CHO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-317720,-357420,-4,NA,NA,5.2992,5.1607,3.7147,-2.9923,28.9586,2.9204,0.6143,1
Am(Prop)+2,Am(Prop)+2,AmCH3CH2CO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-233450,-275460,-28,NA,NA,4.8782,4.1327,4.1187,-2.9498,84.5913,19.4948,1.4769,2
Am(Prop)2+,Am(Prop)2+,Am(CH3CH2CO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-322480,-401070,-3.9,NA,NA,13.6283,25.4982,-4.2788,-3.833,166.3624,50.6784,0.6143,1
Am(But)+2,Am(But)+2,AmCH3(CH2)2CO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-231320,-283770,-30.4,NA,NA,6.9922,9.2945,2.0899,-3.1632,99.7521,24.6365,1.5168,2
Am(But)2+,Am(But)2+,Am(CH3CH2CH2CO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-318540,-416630,-4.2,NA,NA,18.0692,36.3415,-8.5407,-4.2813,201.6874,62.9565,0.6143,1
Am(Glyc)+2,Am(Glyc)+2,AmCH3OCO2+2,aq,MS99,NA,1999-01-25,HKF,cal,-267840,-307400,-27.8,NA,NA,2.8119,-0.9126,6.1017,-2.7412,58.0507,10.2699,1.4769,2
Am(Glyc)2+,Am(Glyc)2+,Am(CH3OCO2)2+,aq,MS99,NA,1999-01-25,HKF,cal,-391490,-465260,-3.9,NA,NA,9.2598,14.8314,-0.0864,-3.3921,102.9852,28.6502,0.6143,1
Al+3,NA,Al+3,aq,TS01,NA,2006-08-25,HKF,cal,-116510,NA,-81.203,-28.56,-45.3,-3.3984,-16.0789,12.0699,-2.1143,14.4295,-8.8523,2.7403,3
Al(OH)4-,NA,Al(OH)4-,aq,TS01,NA,2006-08-25,HKF,cal,-312087,NA,24.748,23.06,46.3,8.4938,12.9576,0.657,-3.3147,55.7265,-11.4047,1.0403,-1
AlOH+2,NA,AlOH+2,aq,TS01,NA,2006-08-25,HKF,cal,-166425,NA,-43.29,-8.97,-20.6,-0.4532,-8.8878,9.2434,-2.4116,15.4131,-4.8618,1.5897,2
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2 changes: 1 addition & 1 deletion inst/extdata/OBIGT/refs.csv
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Expand Up @@ -110,7 +110,7 @@ SS98a.2,"D. C. Sassani and E. L. Shock",1998,"Geochim. Cosmochim. Acta 62, 2643-
SS98a.3,"D. C. Sassani and E. L. Shock",1998,"Geochim. Cosmochim. Acta 62, 2643-2671","Pd<sup>+2</sup> and Pt<sup>+2</sup> and their complexes",https://doi.org/10.1016/S0016-7037(98)00049-0
SUF+98,"H. Senoh et al.",1998,"J. Alloys Compd. 280, 114-124","Mn(OH)<sub>2</sub>: Cp coefficients from linear fit to values estimated by @SUF+98",https://doi.org/10.1016/S0925-8388(98)00739-7
HS99,"J. R. Haas and E. L. Shock",1998,"Geochim. Cosmochim. Acta 63, 3429-3441","chloroethylene species",https://doi.org/10.1016/S0016-7037(99)00276-8
MS99,"W. M. Murphy and E. L. Shock",1999,"Rev. Mineral. Geochem. 38, 221-253",actinides,http://rimg.geoscienceworld.org/content/38/1/221
MS99,"W. M. Murphy and E. L. Shock",1999,"Rev. Mineral. Geochem. 38, 221-253","americium species",http://rimg.geoscienceworld.org/content/38/1/221
PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","metal-dicarboxylate complexes",https://doi.org/10.1016/S0016-7037(99)00146-5
PSK99.1,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","Al(Mal)<sup>+</sup> and Al(Oxal)<sup>+</sup>",https://doi.org/10.1016/S0016-7037(99)00146-5
SAJ00,"R. E. Stoffregen, C. N. Alpers and J. L. Jambor",2000,"Rev. Mineral. Geochem. 40, 453-479","jarosite, natroalunite, and natrojarosite",https://doi.org/10.2138/rmg.2000.40.9
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14 changes: 7 additions & 7 deletions inst/extdata/adds/OBIGT_check.csv
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Expand Up @@ -105,6 +105,13 @@
"OBIGT","CO2","aq","cal",-4.94,,
"OBIGT","CF4","aq","cal",5.9,,-2329
"OBIGT","AsH3","aq","cal",-2.67,,
"OBIGT","AmOH+2","aq","cal",,,11642
"OBIGT","AmO+","aq","cal",,,11636
"OBIGT","HAmO2","aq","cal",,,23273
"OBIGT","AmCO3+","aq","cal",,,-9689
"OBIGT","Am(CO3)2-","aq","cal",,,69826
"OBIGT","AmSO4+","aq","cal",,,46571
"OBIGT","Am(SO4)2-","aq","cal",,,93130
"OBIGT","RuCrO4+2","aq","cal",,,-4659
"OBIGT","AgCl","aq","cal",,-1.88,
"OBIGT","AgCl2-","aq","cal",1.65,,
Expand Down Expand Up @@ -340,13 +347,6 @@
"SLOP98","AsO4-3","aq","cal",,-1.65,
"SLOP98","Al+3","aq","cal",1.74,,
"SLOP98","ZnO2-2","aq","cal",,-1.17,
"SLOP98","AmOH+2","aq","cal",,,11642
"SLOP98","AmO+","aq","cal",,,11636
"SLOP98","HAmO2","aq","cal",,,23273
"SLOP98","AmCO3+","aq","cal",,,-9689
"SLOP98","Am(CO3)2-","aq","cal",,,69826
"SLOP98","AmSO4+","aq","cal",,,46571
"SLOP98","Am(SO4)2-","aq","cal",,,93130
"SLOP98","Al(Mal)+","aq","cal",,-2.19,
"SLOP98","Al(Oxal)+","aq","cal",,-2.62,
"SLOP98","PuO2(Oxal)","aq","cal",,,2913
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Binary file modified inst/extdata/thermo/stoich.csv.xz
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3 changes: 1 addition & 2 deletions vignettes/OBIGT.Rmd
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Expand Up @@ -331,8 +331,7 @@ Use `add.OBIGT("SUPCRT92")` to load the data.
## <a id="optional-SLOP98" class="anchor"></a> `r setfile("SLOP98.csv")`
These species, which were taken from or are linked to slop98.dat (or later versions) and were present in earlier versions of CHNOSZ, have been replaced by or are incompatible with species currently in the default database, including aqueous Al species [@TS01], As species [@NA03], Au, Ag, and Cu species [@AZ01; @AZ10], Pd species [@TBZ+13], Zn species [@AT14], Pt species [@TBB15], Nb species [@AKK+20], and CoCl<sub>2</sub><sup>+</sup> [@LBT+11].

Except for HUO<sub>4</sub><sup>-</sup>, aqueous uranium species from @SSB97 have been moved here to avoid possible inconsistencies with data for uranyl complexes from @MBA+24.
Furthermore, transuranic actinide complexes are listed here as no entropies of the corresponding elements at 298.15 K are available to check the self-consistency of the GHS values for the complexes.
Except for HUO<sub>4</sub><sup>-</sup>, aqueous uranium species from @SSB97 have been moved here to avoid possible inconsistencies with uranyl complexes from @MBA+24.

Use `add.OBIGT("SLOP98")` to load the data.

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